#------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 20350 8100 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 16 11 neighbor lists, perpetual/occasional/extra = 1 10 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.17 | 20.36 | 21.47 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 18320.97 143908.11 1.3942094 216.19368 58.318921 81.23566 0 0 29105.349 -19628.794 -320.88394 -277695.78 -268079.67 6524.2324 2000100 2000100 -200.85663 143908.11 1.3942094 277.20147 3700.5888 1668.1908 0 0 31183.28 -28440.149 -320.88394 -277772.22 -269660.31 8365.3086 2000200 2000200 -1442.5807 143908.11 1.3942094 284.5753 4012.7592 2125.0354 0 0 31318.713 -29099.656 -320.88394 -277779.13 -269422.28 8587.8341 2000300 2000300 -1394.2553 143908.11 1.3942094 292.40983 4026.6511 1894.4709 0 0 31369.307 -28758.805 -320.88394 -277737.97 -269206.35 8824.2624 2000400 2000400 -844.01014 143908.11 1.3942094 295.85754 3968.091 2175.9041 0 0 31155.048 -28501.529 -320.88394 -277748.41 -268950.9 8928.3063 2000500 2000500 -1306.6352 143908.11 1.3942094 301.45924 4148.4735 1939.6821 0 0 31317.052 -28530.646 -320.88394 -277736.1 -268861.54 9097.3529 2000600 2000600 -973.48834 143908.11 1.3942094 302.10562 4169.794 2065.801 0 0 31284.225 -28598.244 -320.88394 -277737.41 -268815.83 9116.8592 2000700 2000700 -1366.3506 143908.11 1.3942094 297.56259 4222.8489 1948.8889 0 0 31197.425 -28474.581 -320.88394 -277740.46 -268845.88 8979.7609 2000800 2000800 -1533.5263 143908.11 1.3942094 297.09091 4304.0502 1945.0455 0 0 31388.883 -28837.854 -320.88394 -277747.95 -268947.82 8965.5266 2000900 2000900 -1243.7352 143908.11 1.3942094 296.78065 4213.6351 2024.522 0 0 31333.758 -28780.044 -320.88394 -277758.57 -268966.69 8956.1635 2001000 2001000 -1615.9288 143908.11 1.3942094 298.66123 4348.55 2025.3864 0 0 31205.226 -28788.427 -320.88394 -277746.47 -268955.73 9012.9153 2001100 2001100 -1678.0539 143908.11 1.3942094 301.99131 4301.0541 1916.8046 0 0 31257.165 -28727.035 -320.88394 -277746.32 -268998.33 9113.4096 2001200 2001200 -1511.2814 143908.11 1.3942094 300.75611 4319.3929 2056.9143 0 0 31302.459 -28974.438 -320.88394 -277750.96 -269046.63 9076.1339 2001300 2001300 -1860.3573 143908.11 1.3942094 297.29744 4427.9403 1999.4765 0 0 31285.739 -29029.659 -320.88394 -277744.97 -269061.47 8971.7592 2001400 2001400 -1180.6155 143908.11 1.3942094 298.19565 4290.8051 2013.4483 0 0 31275.831 -28910.594 -320.88394 -277745.36 -269075.87 8998.8652 2001500 2001500 -1449.6171 143908.11 1.3942094 300.18281 4381.737 2013.4552 0 0 31401.215 -29134.805 -320.88394 -277751.75 -269090.15 9058.8332 2001600 2001600 -1231.5314 143908.11 1.3942094 301.27643 4485.9659 2014.9337 0 0 31499.908 -29344.666 -320.88394 -277739.83 -269083.68 9091.8361 2001700 2001700 -1070.2681 143908.11 1.3942094 296.92885 4408.6316 2030.0106 0 0 31573.714 -29265.649 -320.88394 -277742.11 -268995.41 8960.6359 2001800 2001800 -1234.7529 143908.11 1.3942094 296.73962 4423.0867 2043.3333 0 0 31407.88 -29186.583 -320.88394 -277747.28 -269059.56 8954.9254 2001900 2001900 -1740.8339 143908.11 1.3942094 297.85922 4583.2555 2023.0925 0 0 31471.409 -29484.015 -320.88394 -277740.35 -269146.61 8988.7123 2002000 2002000 -1021.1528 143908.11 1.3942094 296.83892 4445.1851 1958.7388 0 0 31604.385 -29417.713 -320.88394 -277745.39 -269154.8 8957.922 2002100 2002100 -1800.8179 143908.11 1.3942094 296.0859 4643.7822 2103.3535 0 0 31505.596 -29622.237 -320.88394 -277752.98 -269122.48 8935.1976 2002200 2002200 -1951.276 143908.11 1.3942094 299.59507 4626.0123 2124.3123 0 0 31367.946 -29464.283 -320.88394 -277758.96 -269104.97 9041.0965 2002300 2002300 -1775.2896 143908.11 1.3942094 299.30432 4543.0923 1990.2604 0 0 31288.379 -29165.29 -320.88394 -277738.35 -269081.9 9032.3221 2002400 2002400 -1176.0705 143908.11 1.3942094 299.13564 4391.9743 1940.8337 0 0 31306.804 -29109.439 -320.88394 -277738.45 -269208.28 9027.2319 2002500 2002500 -1585.4727 143908.11 1.3942094 295.93321 4584.3565 2078.3936 0 0 31502.447 -29592.736 -320.88394 -277741.92 -269169.46 8930.5899 2002600 2002600 -1476.7954 143908.11 1.3942094 297.67031 4632.372 2083.188 0 0 31432.896 -29677.363 -320.88394 -277739.94 -269268.85 8983.0117 2002700 2002700 -1749.5133 143908.11 1.3942094 295.05592 4649.2028 2020.4194 0 0 31401.608 -29526.421 -320.88394 -277742.1 -269197.29 8904.1153 2002800 2002800 -1966.2672 143908.11 1.3942094 300.07811 4711.2536 2064.6146 0 0 31241.939 -29515.531 -320.88394 -277732.97 -269230.7 9055.6734 2002900 2002900 -1782.5005 143908.11 1.3942094 297.75142 4641.1467 2118.8696 0 0 31467.291 -29555.994 -320.88394 -277748.08 -269076.77 8985.4594 2003000 2003000 -2354.448 143908.11 1.3942094 303.0992 4750.2058 2076.6132 0 0 31149.091 -29388.807 -320.88394 -277744.22 -269157.11 9146.843 2003100 2003100 -2137.4764 143908.11 1.3942094 300.37684 4810.0535 2086.5413 0 0 31346.012 -29596 -320.88394 -277750.72 -269104.11 9064.6885 2003200 2003200 -2136.8154 143908.11 1.3942094 297.55222 4798.8239 2121.7116 0 0 31556.871 -29925.389 -320.88394 -277748.04 -269196.03 8979.4479 2003300 2003300 -1497.1551 143908.11 1.3942094 299.91514 4608.6055 2015.3553 0 0 31298.192 -29552.914 -320.88394 -277732.61 -269363.37 9050.7555 2003400 2003400 -1870.3042 143908.11 1.3942094 296.69991 4666.0266 2074.4949 0 0 31379.225 -29671.306 -320.88394 -277735.83 -269287.39 8953.7271 2003500 2003500 -2211.4497 143908.11 1.3942094 301.27188 4746.3893 2067.9447 0 0 31162.275 -29506.099 -320.88394 -277748 -269277.49 9091.6988 2003600 2003600 -1988.8049 143908.11 1.3942094 300.55535 4840.029 2108.1995 0 0 31483.022 -29850.938 -320.88394 -277753.56 -269173.25 9070.0756 2003700 2003700 -1090.8136 143908.11 1.3942094 296.57386 4697.2731 2067.6176 0 0 31590.49 -29755.164 -320.88394 -277731.52 -269131.31 8949.9232 2003800 2003800 -1546.5058 143908.11 1.3942094 295.55221 4705.0309 1975.9542 0 0 31504.068 -29742.027 -320.88394 -277764.19 -269321.16 8919.092 2003900 2003900 -1759.8744 143908.11 1.3942094 296.51763 4745.9223 2020.7677 0 0 31602.376 -29900.126 -320.88394 -277736.57 -269267.63 8948.2264 2004000 2004000 -2061.516 143908.11 1.3942094 299.34526 4788.1611 2067.5732 0 0 31300.123 -29645.721 -320.88394 -277747.58 -269237.44 9033.5576 2004100 2004100 -1718.1353 143908.11 1.3942094 297.48165 4808.1978 2129.736 0 0 31496.782 -29814.667 -320.88394 -277750.18 -269130.13 8977.3184 2004200 2004200 -1353.8314 143908.11 1.3942094 301.76252 4725.0434 2141.5002 0 0 31406.154 -29758.431 -320.88394 -277741.98 -269227.71 9106.5051 2004300 2004300 -1665.1795 143908.11 1.3942094 297.71953 4784.7756 2030.5045 0 0 31494.707 -29780.184 -320.88394 -277746.05 -269216.25 8984.4968 2004400 2004400 -2342.2314 143908.11 1.3942094 295.58871 4869.8126 2044.6821 0 0 31367.648 -29801.486 -320.88394 -277746.72 -269266.07 8920.1937 2004500 2004500 -1471.9198 143908.11 1.3942094 294.26001 4811.9707 2079.2765 0 0 31522.714 -29885.315 -320.88394 -277745.81 -269217.16 8880.0966 2004600 2004600 -2333.175 143908.11 1.3942094 296.83118 4966.3957 2034.5659 0 0 31331.489 -29716.765 -320.88394 -277750.91 -269135.22 8957.6886 2004700 2004700 -1867.6881 143908.11 1.3942094 305.06289 4838.1571 1989.2101 0 0 31495.337 -29874.055 -320.88394 -277737.38 -269288.73 9206.1029 2004800 2004800 -2106.1078 143908.11 1.3942094 298.41132 4899.6828 2047.552 0 0 31300.721 -29690.695 -320.88394 -277729.22 -269171.96 9005.3737 2004900 2004900 -1760.6379 143908.11 1.3942094 296.90252 4780.6331 2079.4542 0 0 31251.535 -29550.81 -320.88394 -277760.32 -269199.51 8959.8413 2005000 2005000 -2263.0881 143908.11 1.3942094 294.77645 4960.8659 2064.4831 0 0 31375.861 -29816.041 -320.88394 -277746.52 -269161.35 8895.6815 2005100 2005100 -1547.2058 143908.11 1.3942094 295.0579 4851.6774 2092.4064 0 0 31654.575 -30081.687 -320.88394 -277740.21 -269223.24 8904.1751 2005200 2005200 -2111.3735 143908.11 1.3942094 299.22793 4893.3645 1962.9204 0 0 31535.133 -30057.597 -320.88394 -277731.63 -269397.8 9030.0171 2005300 2005300 -1947.9148 143908.11 1.3942094 295.55668 4807.7405 2019.5521 0 0 31404.195 -29849.774 -320.88394 -277742.07 -269360.36 8919.2271 2005400 2005400 -1683.0495 143908.11 1.3942094 297.28898 4877.0875 1976.903 0 0 31425.399 -29885.711 -320.88394 -277753.89 -269360.21 8971.5038 2005500 2005500 -2832.5933 143908.11 1.3942094 297.81112 4971.2817 1960.2856 0 0 31278.961 -29712.081 -320.88394 -277729.95 -269231.5 8987.2609 2005600 2005600 -1701.7236 143908.11 1.3942094 298.77574 4856.1155 2060.1847 0 0 31548.089 -29928.435 -320.88394 -277735.33 -269199.38 9016.3709 2005700 2005700 -1907.3955 143908.11 1.3942094 301.43188 4848.3512 2075.7738 0 0 31324.62 -29801.568 -320.88394 -277742.54 -269295.37 9096.5272 2005800 2005800 -1930.5868 143908.11 1.3942094 295.696 4932.3653 2032.4578 0 0 31481.901 -30022.623 -320.88394 -277750.27 -269326.17 8923.4313 2005900 2005900 -1288.9086 143908.11 1.3942094 297.09645 4782.3837 2054.4593 0 0 31523.521 -30049.873 -320.88394 -277744.75 -269434.26 8965.6938 2006000 2006000 -1826.8011 143908.11 1.3942094 293.55734 4861.6132 2150.1407 0 0 31538.04 -30091.755 -320.88394 -277742.19 -269284.15 8858.8915 2006100 2006100 -1863.8326 143908.11 1.3942094 298.52515 4892.6247 2059.1311 0 0 31487.239 -29993.942 -320.88394 -277750.54 -269305.48 9008.8087 2006200 2006200 -2246.366 143908.11 1.3942094 297.51049 4976.5205 1991.5118 0 0 31495.942 -29913.736 -320.88394 -277747.79 -269197.55 8978.1884 2006300 2006300 -2770.6253 143908.11 1.3942094 302.04142 4937.2281 2045.7564 0 0 31166.039 -29719.809 -320.88394 -277756.94 -269327.73 9114.9216 2006400 2006400 -1855.1555 143908.11 1.3942094 296.57133 4833.5286 2087.8022 0 0 31445.793 -29835.21 -320.88394 -277752.92 -269221.01 8949.8469 2006500 2006500 -1924.0779 143908.11 1.3942094 295.9059 4841.3709 2185.3876 0 0 31526.331 -30013.899 -320.88394 -277754.92 -269215.73 8929.7657 2006600 2006600 -1726.5462 143908.11 1.3942094 295.14825 4838.7079 2091.3335 0 0 31501.558 -29882.661 -320.88394 -277763.01 -269214.07 8906.9015 2006700 2006700 -1801.6338 143908.11 1.3942094 298.55551 4849.548 2134.9915 0 0 31586.113 -30138.907 -320.88394 -277752.32 -269320.58 9009.7248 2006800 2006800 -1601.2518 143908.11 1.3942094 296.90434 4743.9422 2073.1537 0 0 31310.269 -29606.743 -320.88394 -277753.35 -269232.73 8959.8962 2006900 2006900 -2003.5982 143908.11 1.3942094 299.55506 4979.9421 2030.9721 0 0 31465.249 -29928.042 -320.88394 -277754.78 -269206.66 9039.889 2007000 2007000 -1925.0118 143908.11 1.3942094 303.0565 4979.6476 1981.0909 0 0 31593.379 -30065.103 -320.88394 -277770.74 -269281.73 9145.5544 2007100 2007100 -1929.4811 143908.11 1.3942094 296.75696 5002.6076 2121.7034 0 0 31621.034 -30228.427 -320.88394 -277765.93 -269249.02 8955.4488 2007200 2007200 -1312.4779 143908.11 1.3942094 297.02788 4734.7541 2073.1882 0 0 31448.431 -29836.841 -320.88394 -277755.59 -269336.06 8963.6246 2007300 2007300 -2074.9761 143908.11 1.3942094 295.7579 4973.7171 2075.7862 0 0 31456.156 -30002.059 -320.88394 -277754.72 -269251.12 8925.2995 2007400 2007400 -1492.453 143908.11 1.3942094 301.19667 4860.2379 2116.9662 0 0 31709.613 -30297.395 -320.88394 -277753.94 -269364.52 9089.429 2007500 2007500 -1750.77 143908.11 1.3942094 304.34517 4810.4133 2095.6973 0 0 31528.483 -30121.337 -320.88394 -277735.9 -269422.64 9184.4435 2007600 2007600 -2237.3221 143908.11 1.3942094 299.138 5089.6859 2018.9023 0 0 31662.228 -30387.32 -320.88394 -277752.98 -269369.48 9027.303 2007700 2007700 -2148.5045 143908.11 1.3942094 294.31768 4971.1847 1989.8048 0 0 31738.123 -30322.814 -320.88394 -277741.04 -269364.74 8881.8369 2007800 2007800 -2218.6137 143908.11 1.3942094 296.59158 4837.7453 2096.4631 0 0 31250.369 -29815.265 -320.88394 -277738.05 -269368.74 8950.4579 2007900 2007900 -1556.2679 143908.11 1.3942094 301.16939 4802.933 2199.3902 0 0 31488.354 -30094.53 -320.88394 -277755.83 -269359.68 9088.6058 2008000 2008000 -2055.9782 143908.11 1.3942094 299.80708 4991.554 2101.9944 0 0 31435.98 -30068.853 -320.88394 -277749.22 -269288.55 9047.4943 2008100 2008100 -1962.1571 143908.11 1.3942094 301.11094 5017.725 2004.4031 0 0 31663.62 -30278.767 -320.88394 -277759.78 -269352.8 9086.8421 2008200 2008200 -2164.2769 143908.11 1.3942094 294.01568 4932.8971 2131.0381 0 0 31380.1 -30022.791 -320.88394 -277746.99 -269325.74 8872.7232 2008300 2008300 -1782.9749 143908.11 1.3942094 294.10433 4929.5247 2052.3956 0 0 31688.906 -30293.602 -320.88394 -277747.01 -269369.79 8875.3983 2008400 2008400 -2058.2909 143908.11 1.3942094 296.72743 4954.9015 2051.885 0 0 31491.454 -30070.624 -320.88394 -277756.38 -269328.76 8954.5577 2008500 2008500 -1528.0951 143908.11 1.3942094 300.41175 4922.8851 2173.6803 0 0 31692.504 -30396.563 -320.88394 -277758.6 -269366.09 9065.7421 2008600 2008600 -1591.0254 143908.11 1.3942094 297.01732 4965.5841 2113.4843 0 0 31865.967 -30443.22 -320.88394 -277751.48 -269249.67 8963.3057 2008700 2008700 -2131.3229 143908.11 1.3942094 300.79007 4993.5315 2162.9074 0 0 31707.623 -30526.024 -320.88394 -277730.21 -269392.18 9077.1587 2008800 2008800 -1733.1264 143908.11 1.3942094 293.99088 4942.7259 2106.931 0 0 31609.593 -30236.72 -320.88394 -277737.79 -269315.25 8871.9748 2008900 2008900 -2356.023 143908.11 1.3942094 294.69803 4925.0588 2055.5002 0 0 31472.964 -30181.654 -320.88394 -277745.44 -269473.57 8893.3148 2009000 2009000 -1911.8619 143908.11 1.3942094 298.87193 4871.8721 2126.9544 0 0 31493.474 -30233.854 -320.88394 -277736.66 -269478.21 9019.2736 2009100 2009100 -1199.5551 143908.11 1.3942094 301.46216 4859.4268 2057.0094 0 0 31689.659 -30282.257 -320.88394 -277738.17 -269414.33 9097.441 2009200 2009200 -1480.4104 143908.11 1.3942094 299.12437 4884.8855 2071.5766 0 0 31789.099 -30377.229 -320.88394 -277740.73 -269372.4 9026.8918 2009300 2009300 -1456.6876 143908.11 1.3942094 297.93564 4940.7317 2098.9295 0 0 31834.312 -30521.883 -320.88394 -277732.95 -269380.86 8991.0186 2009400 2009400 -2052.8657 143908.11 1.3942094 298.14552 4992.4934 2100.6652 0 0 31656.024 -30450.132 -320.88394 -277762.55 -269463.5 8997.3524 2009500 2009500 -1492.6042 143908.11 1.3942094 295.28079 4970.0288 2002.4058 0 0 31745.75 -30404.019 -320.88394 -277749.17 -269435 8910.9012 2009600 2009600 -1409.8667 143908.11 1.3942094 297.27526 5024.7362 2079.4768 0 0 31859.778 -30600.255 -320.88394 -277742.77 -269379.04 8971.09 2009700 2009700 -1599.137 143908.11 1.3942094 299.94751 5017.7373 2117.6449 0 0 31723.061 -30459.153 -320.88394 -277736.29 -269337 9051.7324 2009800 2009800 -1665.2783 143908.11 1.3942094 300.00486 5088.7964 2062.3591 0 0 31896.162 -30623.636 -320.88394 -277743.13 -269319.45 9053.4629 2009900